(furan-2-ylmethyl)urea

• ChemBase ID: 83946
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: o1c(ccc1)CNC(=O)N
• Canonical SMILES: NC(=O)NCc1ccco1
• InChI: InChI=1S/C6H8N2O2/c7-6(9)8-4-5-2-1-3-10-5/h1-3H,4H2,(H3,7,8,9)
• InChIKey: AUHRREWMYVOMRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (furan-2-ylmethyl)urea
• IUPAC Traditional name: furan-2-ylmethylurea
• Synonyms: N-(2-furylmethyl)urea; Furan-2-ylmethyl-urea

Database IDs

• CAS Number: 5962-13-0
• MDL Number: MFCD00466605
• PubChem SID: 162071062
• PubChem CID: 587724

CALCULATED PROPERTIES

• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.063984
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.35543805
• LogD (pH = 7.4): -0.35543808
• Log P: -0.35543802
• Molar Refractivity: 35.0428 cm^3
• Polarizability: 13.284085 Å^3

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Hydrophobicity(logP): -0.09

Product Information

• Purity: 95%